(E)-but-2-enedioic acid; 4-[3-(tert-butylamino)-2-oxidanyl-propoxy]-1H-indole-2-carbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-[3-(tert-butylamino)-2-oxidanyl-propoxy]-1H-indole-2-carbonitrile Openeye Name: 4-[3-(tert-butylamino)-2-hydroxy-propoxy]-1H-indole-2-carbonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile Traditional Name: 4-[3-(tert-butylamino)-2-hydroxy-propoxy]-1H-indole-2-carbonitrile; fumaric acid Formula: C36H46N6O8 MolecularWeight: 690.78584

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O.CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O.CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C16H21N3O2.C4H4O4/c2*1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14;5-3(6)1-2-4(7)8/h2*4-7,12,18-20H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+